CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192440_p0 (2534819)

Formula C₁₆H₁₅NO₂

MW 253.3

InChIKey CJLRGZTYSHXSHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.9906

PSA 29.54

MR 75.515

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.62191

PM7_Total_Energy_ev -2942.62031

PM7_Electronic_Energy_ev -20473.83947

PM7_Dipole_Debye 5.76586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 270.26

PM7_COSMO_Volue_cubic_ang 303.86

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.323961784222168

OPENEYE_Name (1~{S},8~{S},9~{S})-9-benzyl-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one

SMILES c1ccc(cc1)CN2CC34C(=CC(=O)O3)C=CC2C4

Canonical_SMILES O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N(C3)Cc1ccccc1

InChI 1/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2

InChI_3D 1S/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,9,8,12,16,13,6,10,14,11,15,17,18,19/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;s8;;;s9s12;s10s12s13;s6;s13s14s16;d11;s11s15;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s13;s13;s14;s16;s16;/rC:-4.7418,5.2101,0;-3.8391,5.6406,0;-4.8261,4.2137,0;-3.0124,5.0688,0;-3.9993,3.6419,0;-3.0883,4.0666,0;1.0032,2.4231,0;.8171,.5938,0;.505,3.2902,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;-2.2659,3.4977,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;-5.153,5.4946,0;-3.7992,6.139,0;-5.2783,4.0004,0;-2.5611,5.2841,0;-4.0415,3.1437,0;1.5032,2.4233,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;-1.9814,3.909,0;-2.5503,3.0865,0;

Duplicates CHEMBL5192440_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p0.sdf

Formula	C₁₆H₁₅NO₂
MW	253.3
InChIKey	CJLRGZTYSHXSHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.9906
PSA	29.54
MR	75.515
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.62191
PM7_Total_Energy_ev	-2942.62031
PM7_Electronic_Energy_ev	-20473.83947
PM7_Dipole_Debye	5.76586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	270.26
PM7_COSMO_Volue_cubic_ang	303.86
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.323961784222168
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-benzyl-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one
SMILES	c1ccc(cc1)CN2CC34C(=CC(=O)O3)C=CC2C4
Canonical_SMILES	O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N(C3)Cc1ccccc1
InChI	1/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2
InChI_3D	1S/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,9,8,12,16,13,6,10,14,11,15,17,18,19/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;s8;;;s9s12;s10s12s13;s6;s13s14s16;d11;s11s15;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s13;s13;s14;s16;s16;/rC:-4.7418,5.2101,0;-3.8391,5.6406,0;-4.8261,4.2137,0;-3.0124,5.0688,0;-3.9993,3.6419,0;-3.0883,4.0666,0;1.0032,2.4231,0;.8171,.5938,0;.505,3.2902,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;-2.2659,3.4977,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;-5.153,5.4946,0;-3.7992,6.139,0;-5.2783,4.0004,0;-2.5611,5.2841,0;-4.0415,3.1437,0;1.5032,2.4233,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;-1.9814,3.909,0;-2.5503,3.0865,0;
Duplicates	CHEMBL5192440_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p0.sdf